Jump to content
Geochemist's Workbench Support Forum
Frank Bok

Pourbaix diagram using Phase2

Recommended Posts

Hi Brian et al.

I would like to learn using the new Phase2 program and to do so, I started with something simple: the Eh-pH diagram of Uranium using thermo.tdat. With Act2 this works over the whole range (pH = 0 to 14, Eh = -0.9 to 1.25 V). Trying to do the same with Phase2, I run into several problems:

If I try the whole pH range (starting at pH = 0), the initial system cannot be solved:

Newton-Raphson did not converge after 999 iterations, maximum residual =    5.42e-15, Xi = 0.0000
Largest residual(s):
                       Resid     Resid/Totmol   Cbasis
---------------------------------------------------------
 Na+                 3.338e-05    5.422e-15    7.396e+05
---------------------------------------------------------

Reducing the pH range to 4-10 and deactivating charge balancing, the diagram can be calculated. But: The resulting diagrams of Act2 and Phase2 does not match.

If I try to go higher, either GWB runs with full CPU workload and does not respond (Windows then kills the program if I try to close it) or produces an incorrect *.p2p file.

Can you give me a hint how to correctly use Phase2?!

Thank you in advance and best regards,

Frank

Phase2-Test.ac2

Act2_output.txt

Phase2-Test_error.ph2

Phase2-Test.ph2

p2plot_conf.p2c

Share this post


Link to post
Share on other sites

Create an account or sign in to comment

You need to be a member in order to leave a comment

Create an account

Sign up for a new account in our community. It's easy!

Register a new account

Sign in

Already have an account? Sign in here.

Sign In Now

×